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All results from a given calculation for C2H4O4 (Formic acid dimer)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-378.592499
Energy at 298.15K-378.598459
HF Energy-377.583789
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy234.889572
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3201 3049 0.00      
2 Ag 3141 2991 0.00      
3 Ag 1755 1671 0.00      
4 Ag 1505 1433 0.00      
5 Ag 1420 1352 0.00      
6 Ag 1277 1216 0.00      
7 Ag 687 654 0.00      
8 Ag 209 199 0.00      
9 Ag 171 163 0.00      
10 Au 1124 1071 83.90      
11 Au 1002 955 150.75      
12 Au 188 179 6.84      
13 Au 75 71 1.58      
14 Bg 1095 1043 0.00      
15 Bg 988 941 0.00      
16 Bg 285 272 0.00      
17 Bu 3319 3161 2185.76      
18 Bu 3134 2985 376.26      
19 Bu 1823 1737 690.85      
20 Bu 1471 1401 0.63      
21 Bu 1419 1351 37.34      
22 Bu 1279 1218 321.78      
23 Bu 716 682 43.56      
24 Bu 282 268 64.35      

Unscaled Zero Point Vibrational Energy (zpe) 15781.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15031.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVDZ
ABC
0.19970 0.07623 0.05517

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.573 -1.124 0.000
C2 -1.573 1.124 0.000
O3 1.573 0.096 0.000
O4 -1.573 -0.096 0.000
O5 0.515 -1.916 0.000
O6 -0.515 1.916 0.000
H7 2.507 -1.722 0.000
H8 -2.507 1.722 0.000
H9 0.294 1.351 0.000
H10 -0.294 -1.351 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.86651.21983.30951.32133.68781.10894.97422.78611.8800
C23.86653.30951.21983.68781.32134.97421.10891.88002.7861
O31.21983.30953.15142.27272.76982.04364.39171.79232.3613
O43.30951.21983.15142.76982.27274.39172.04362.36131.7923
O51.32133.68782.27272.76983.96772.00104.72913.27430.9863
O63.68781.32132.76982.27273.96774.72912.00100.98633.2743
H71.10894.97422.04364.39172.00104.72916.08243.78702.8246
H84.97421.10894.39172.04364.72912.00106.08242.82463.7870
H92.78611.88001.79232.36133.27430.98633.78702.82462.7649
H101.88002.78612.36131.79230.98633.27432.82463.78702.7649

picture of Formic acid dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H9 134.458 C1 O5 H10 108.243
C2 O4 H10 134.458 C2 O6 H9 108.243
O3 C1 O5 126.811 O3 C1 H7 122.636
O3 H9 O6 170.487 O4 C2 O6 126.811
O4 C2 H8 122.636 O4 H10 O5 170.487
O5 C1 H7 110.553 O6 C2 H8 110.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability